MMsINC Database Search


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MMsINC code: MMs00883715

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C21H23N3O2/c1-26-18-8-6-17(7-9-18)23-10-12-24(13-11-23)21(25)14-16-15-22-20-5-3-2-4-19(16)20/h2-9,15,22H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.289 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.69736	SlogP: 3.06777	Reactive groups: 0

Topological Properties
Globularity: 0.0514112	Sterimol/B1: 3.06827	Sterimol/B2: 3.49013	Sterimol/B3: 3.68369
Sterimol/B4: 5.22294	Sterimol/L: 20.7891

Surface and Volume Properties
Accessible surface: 626.489	Positive charged surface: 430.424	Negative charged surface: 192.705	Volume: 348.625
Hydrophobic surface: 534.092	Hydrophilic surface: 92.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.