MMsINC Database Search


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MMsINC code: MMs00328640

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21N3O2/c1-14(2)15-7-9-16(10-8-15)22-19(24)11-12-23-13-21-18-6-4-3-5-17(18)20(23)25/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5083 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.36445	SlogP: 3.9544	Reactive groups: 0

Topological Properties
Globularity: 0.0293847	Sterimol/B1: 2.34658	Sterimol/B2: 3.62784	Sterimol/B3: 4.36579
Sterimol/B4: 4.44465	Sterimol/L: 20.8453

Surface and Volume Properties
Accessible surface: 626.464	Positive charged surface: 402.038	Negative charged surface: 224.426	Volume: 332.5
Hydrophobic surface: 477.377	Hydrophilic surface: 149.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.