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CHEMBRIDGE-ZINC00755150

MMsINC code: MMs00643652

Type: Ionized
Formula: C₂₇H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C1CC1c1ccccc1

InChI:

InChI=1/C27H28N2O/c30-27(25-20-24(25)21-10-4-1-5-11-21)29-18-16-28(17-19-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/p+1/t24-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.623 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.542 g/mol	logS: -5.02628	SlogP: 3.4023	Reactive groups: 0

Topological Properties
Globularity: 0.0832086	Sterimol/B1: 3.26269	Sterimol/B2: 4.55418	Sterimol/B3: 4.63033
Sterimol/B4: 7.31289	Sterimol/L: 16.9868

Surface and Volume Properties
Accessible surface: 711.425	Positive charged surface: 464.671	Negative charged surface: 246.754	Volume: 422.5
Hydrophobic surface: 671.75	Hydrophilic surface: 39.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00643651
CHEMBRIDGE-ZINC00755150