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MMsINC code: MMs00681520

Type: Ionized
Formula: C₂₈H₂₇N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C28H26N2O/c31-28(26-16-15-22-9-7-8-14-25(22)21-26)30-19-17-29(18-20-30)27(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,21,27H,17-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.854 kcal/mol

Physical Properties
Molecular Weight: 407.537 g/mol	logS: -6.86104	SlogP: 4.0656	Reactive groups: 0

Topological Properties
Globularity: 0.0964392	Sterimol/B1: 2.96743	Sterimol/B2: 3.56237	Sterimol/B3: 4.83023
Sterimol/B4: 9.12508	Sterimol/L: 18.9498

Surface and Volume Properties
Accessible surface: 707.743	Positive charged surface: 427.732	Negative charged surface: 270.978	Volume: 428.375
Hydrophobic surface: 665.741	Hydrophilic surface: 42.002

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

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:

MMs00681519
CHEMBRIDGE-ZINC01179265