MMsINC Database Search


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MMsINC code: MMs02763644

Type: Neutral
Formula: C₂₇H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc(nc2c1cc(cc2C)C)-c1ncccc1

InChI:

InChI=1/C27H26N4O/c1-19-16-20(2)26-22(17-19)23(18-25(29-26)24-10-6-7-11-28-24)27(32)31-14-12-30(13-15-31)21-8-4-3-5-9-21/h3-11,16-18H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.978 kcal/mol

Physical Properties
Molecular Weight: 422.532 g/mol	logS: -5.62438	SlogP: 4.87604	Reactive groups: 0

Topological Properties
Globularity: 0.123921	Sterimol/B1: 2.17142	Sterimol/B2: 4.16351	Sterimol/B3: 4.6352
Sterimol/B4: 12.6729	Sterimol/L: 16.6728

Surface and Volume Properties
Accessible surface: 712.853	Positive charged surface: 462.609	Negative charged surface: 246.517	Volume: 420.5
Hydrophobic surface: 647.886	Hydrophilic surface: 64.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.