MMsINC Database Search


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MMsINC code: MMs02353999

Type: Ionized
Formula: C₂₅H₃₄NO₂+

SMILES:

O(C(Cc1ccccc1)(C(C[NH+](C)C)C)c1ccccc1)C(=O)CC=C(C)C

InChI:

InChI=1/C25H33NO2/c1-20(2)16-17-24(27)28-25(21(3)19-26(4)5,23-14-10-7-11-15-23)18-22-12-8-6-9-13-22/h6-16,21H,17-19H2,1-5H3/p+1/t21-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7532 kcal/mol

Physical Properties
Molecular Weight: 380.552 g/mol	logS: -5.22542	SlogP: 4.11617	Reactive groups: 1

Topological Properties
Globularity: 0.35121	Sterimol/B1: 3.05941	Sterimol/B2: 6.67395	Sterimol/B3: 6.89609
Sterimol/B4: 7.20359	Sterimol/L: 14.6382

Surface and Volume Properties
Accessible surface: 674.424	Positive charged surface: 468.307	Negative charged surface: 206.117	Volume: 421.375
Hydrophobic surface: 594.133	Hydrophilic surface: 80.291

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:

MMs02353998
NCID-ZINC01731148