MMsINC Database Search


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MMsINC code: MMs01964091

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCn1ccnc1C)CCC

InChI:

InChI=1/C18H23N5O/c1-4-5-18(24)20-14-6-7-16-15(12-14)21-17(22(16)3)8-10-23-11-9-19-13(23)2/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8715 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -2.77674	SlogP: 3.68509	Reactive groups: 0

Topological Properties
Globularity: 0.0204929	Sterimol/B1: 2.68103	Sterimol/B2: 3.22134	Sterimol/B3: 3.31457
Sterimol/B4: 7.50521	Sterimol/L: 19.5812

Surface and Volume Properties
Accessible surface: 624.603	Positive charged surface: 454.802	Negative charged surface: 169.801	Volume: 329.75
Hydrophobic surface: 503.242	Hydrophilic surface: 121.361

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.