MMsINC Database Search


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MMsINC code: MMs01171298

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(Nc1cc(ccc1)C)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C18H23N5O/c1-12-6-5-7-14(10-12)21-18(24)23-9-8-16-15(11-23)17(22(3)4)20-13(2)19-16/h5-7,10H,8-9,11H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1722 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -3.03463	SlogP: 3.01601	Reactive groups: 0

Topological Properties
Globularity: 0.0641099	Sterimol/B1: 2.82709	Sterimol/B2: 3.73574	Sterimol/B3: 4.62422
Sterimol/B4: 6.03339	Sterimol/L: 16.8879

Surface and Volume Properties
Accessible surface: 608.18	Positive charged surface: 454.309	Negative charged surface: 153.871	Volume: 325.375
Hydrophobic surface: 549.398	Hydrophilic surface: 58.782

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.