MMsINC Database Search


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MMsINC code: MMs01191478

Type: Neutral
Formula: C₂₇H₂₉N₃O

SMILES:

O=C(NCc1ccccc1)c1n(c2c(c1)cc(N)cc2)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H29N3O/c1-27(2,3)22-11-9-20(10-12-22)18-30-24-14-13-23(28)15-21(24)16-25(30)26(31)29-17-19-7-5-4-6-8-19/h4-16H,17-18,28H2,1-3H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.446 kcal/mol

Physical Properties
Molecular Weight: 411.549 g/mol	logS: -7.1441	SlogP: 6.0321	Reactive groups: 0

Topological Properties
Globularity: 0.141114	Sterimol/B1: 3.78146	Sterimol/B2: 3.89854	Sterimol/B3: 4.16102
Sterimol/B4: 9.35906	Sterimol/L: 16.3261

Surface and Volume Properties
Accessible surface: 675.45	Positive charged surface: 414.982	Negative charged surface: 256.138	Volume: 423.75
Hydrophobic surface: 510.552	Hydrophilic surface: 164.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.