MMsINC Database Search


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MMsINC code: MMs01264911

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc(n(c1C)-c1ccccc1C)C

InChI:

InChI=1/C23H26N4O/c1-17-8-4-5-9-21(17)27-18(2)16-20(19(27)3)23(28)26-14-12-25(13-15-26)22-10-6-7-11-24-22/h4-11,16H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.643 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -3.29707	SlogP: 3.75996	Reactive groups: 0

Topological Properties
Globularity: 0.0928517	Sterimol/B1: 2.85563	Sterimol/B2: 3.55131	Sterimol/B3: 5.60137
Sterimol/B4: 6.90316	Sterimol/L: 18.8693

Surface and Volume Properties
Accessible surface: 657.624	Positive charged surface: 449.409	Negative charged surface: 208.214	Volume: 382.125
Hydrophobic surface: 607.202	Hydrophilic surface: 50.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.