MMsINC Database Search


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MMsINC code: MMs01120752

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)C(NCCc1ccccc1)CC

InChI:

InChI=1/C20H23N3O/c1-3-17(21-14-13-15-9-5-4-6-10-15)19-22-18-12-8-7-11-16(18)20(24)23(19)2/h4-12,17,21H,3,13-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1446 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.21075	SlogP: 3.41307	Reactive groups: 0

Topological Properties
Globularity: 0.0631049	Sterimol/B1: 2.40026	Sterimol/B2: 2.57279	Sterimol/B3: 5.3157
Sterimol/B4: 7.28116	Sterimol/L: 18.442

Surface and Volume Properties
Accessible surface: 604.816	Positive charged surface: 384.701	Negative charged surface: 220.115	Volume: 332
Hydrophobic surface: 528.615	Hydrophilic surface: 76.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.