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OTAVA-ZINC03970575

MMsINC code: MMs02582434

Type: Ionized
Formula: C₂₄H₂₉N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+]3CCC(CC3)C)C2=O)cc1

InChI:

InChI=1/C24H28N2O2/c1-17-10-12-26(13-11-17)15-22-18(2)25-23-9-8-20(14-21(23)24(22)27)28-16-19-6-4-3-5-7-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.148 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -5.18456	SlogP: 3.729	Reactive groups: 1

Topological Properties
Globularity: 0.0588604	Sterimol/B1: 2.43268	Sterimol/B2: 3.75334	Sterimol/B3: 4.02122
Sterimol/B4: 10.3243	Sterimol/L: 17.3541

Surface and Volume Properties
Accessible surface: 699.904	Positive charged surface: 485.833	Negative charged surface: 214.071	Volume: 393
Hydrophobic surface: 624.782	Hydrophilic surface: 75.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02582433
OTAVA-ZINC03970575