MMsINC Database Search


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MMsINC code: MMs00414833

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C18H22N4O/c1-14-7-10-19-18(21-14)22-11-8-16(9-12-22)17(23)20-13-15-5-3-2-4-6-15/h2-7,10,16H,8-9,11-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0629 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.37961	SlogP: 2.58422	Reactive groups: 0

Topological Properties
Globularity: 0.0440138	Sterimol/B1: 2.16857	Sterimol/B2: 3.00245	Sterimol/B3: 4.1801
Sterimol/B4: 7.33222	Sterimol/L: 17.8625

Surface and Volume Properties
Accessible surface: 602.603	Positive charged surface: 431.71	Negative charged surface: 170.893	Volume: 314.25
Hydrophobic surface: 531.025	Hydrophilic surface: 71.578

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.