MMsINC Database Search


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MMsINC code: MMs01306196

Type: Neutral
Formula: C₂₀H₂₉N₃O

SMILES:

O=C(N(C1=NCCCCC1)c1ccc(cc1)C)NC1CCCCC1

InChI:

InChI=1/C20H29N3O/c1-16-11-13-18(14-12-16)23(19-10-6-3-7-15-21-19)20(24)22-17-8-4-2-5-9-17/h11-14,17H,2-10,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3767 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -4.38541	SlogP: 4.81622	Reactive groups: 0

Topological Properties
Globularity: 0.0958116	Sterimol/B1: 1.969	Sterimol/B2: 3.56273	Sterimol/B3: 3.60274
Sterimol/B4: 11.1676	Sterimol/L: 15.0609

Surface and Volume Properties
Accessible surface: 601.661	Positive charged surface: 445.118	Negative charged surface: 156.542	Volume: 341
Hydrophobic surface: 583.967	Hydrophilic surface: 17.694

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.