MMsINC Database Search


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MMsINC code: MMs03450618

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O=C(N1CCCC1)C1N(CCC1)C(=O)CCCc1ccc(NC)cc1

InChI:

InChI=1/C20H29N3O2/c1-21-17-11-9-16(10-12-17)6-4-8-19(24)23-15-5-7-18(23)20(25)22-13-2-3-14-22/h9-12,18,21H,2-8,13-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3989 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -2.85143	SlogP: 2.66437	Reactive groups: 0

Topological Properties
Globularity: 0.0554545	Sterimol/B1: 2.70261	Sterimol/B2: 4.15534	Sterimol/B3: 4.80559
Sterimol/B4: 7.51699	Sterimol/L: 17.9687

Surface and Volume Properties
Accessible surface: 657.075	Positive charged surface: 511.046	Negative charged surface: 146.029	Volume: 355.5
Hydrophobic surface: 592.57	Hydrophilic surface: 64.505

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