MMsINC Database Search


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MMsINC code: MMs01060079

Type: Neutral
Formula: C₂₇H₂₈N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C27H28N4O/c1-20-21(2)31(19-22-8-4-3-5-9-22)25-12-11-23(18-24(20)25)27(32)30-16-14-29(15-17-30)26-10-6-7-13-28-26/h3-13,18H,14-17,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.894 kcal/mol

Physical Properties
Molecular Weight: 424.548 g/mol	logS: -4.7744	SlogP: 4.93024	Reactive groups: 0

Topological Properties
Globularity: 0.149259	Sterimol/B1: 2.28696	Sterimol/B2: 2.54744	Sterimol/B3: 7.48491
Sterimol/B4: 9.05021	Sterimol/L: 16.7433

Surface and Volume Properties
Accessible surface: 713.955	Positive charged surface: 469	Negative charged surface: 240.307	Volume: 429.5
Hydrophobic surface: 645.304	Hydrophilic surface: 68.651

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: 0

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Ions/Tautomers related molecules: no related molecules available.