MMsINC Database Search


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MMsINC code: MMs00851974

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C1N(Cc2cccnc2)C(CC1)(C(=O)NC1CCCCC1)C

InChI:

InChI=1/C18H25N3O2/c1-18(17(23)20-15-7-3-2-4-8-15)10-9-16(22)21(18)13-14-6-5-11-19-12-14/h5-6,11-12,15H,2-4,7-10,13H2,1H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9601 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.37033	SlogP: 2.678	Reactive groups: 0

Topological Properties
Globularity: 0.150991	Sterimol/B1: 2.34169	Sterimol/B2: 4.48236	Sterimol/B3: 4.93487
Sterimol/B4: 6.09466	Sterimol/L: 15.4727

Surface and Volume Properties
Accessible surface: 552.722	Positive charged surface: 396.73	Negative charged surface: 155.992	Volume: 317.25
Hydrophobic surface: 470.753	Hydrophilic surface: 81.969

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.