MMsINC Database Search


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MMsINC code: MMs00245035

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccccc1C)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C18H22N4O/c1-13-6-3-4-8-16(13)21-17(23)15-7-5-11-22(12-15)18-19-10-9-14(2)20-18/h3-4,6,8-10,15H,5,7,11-12H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7526 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.59604	SlogP: 2.94854	Reactive groups: 0

Topological Properties
Globularity: 0.0821128	Sterimol/B1: 2.12436	Sterimol/B2: 2.93017	Sterimol/B3: 6.00433
Sterimol/B4: 7.26759	Sterimol/L: 17.0297

Surface and Volume Properties
Accessible surface: 584.154	Positive charged surface: 414.769	Negative charged surface: 169.385	Volume: 314.375
Hydrophobic surface: 536.544	Hydrophilic surface: 47.61

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.