MMsINC Database Search


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MMsINC code: MMs01159879

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

O=C1N(C(=Nc2c1cccc2)C(N(C(=O)c1ccc(cc1)CC)C)C)c1cc(ccc1)C

InChI:

InChI=1/C27H27N3O2/c1-5-20-13-15-21(16-14-20)26(31)29(4)19(3)25-28-24-12-7-6-11-23(24)27(32)30(25)22-10-8-9-18(2)17-22/h6-17,19H,5H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.086 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -7.53407	SlogP: 5.40849	Reactive groups: 0

Topological Properties
Globularity: 0.173836	Sterimol/B1: 3.26226	Sterimol/B2: 6.18032	Sterimol/B3: 6.75514
Sterimol/B4: 7.70233	Sterimol/L: 16.1032

Surface and Volume Properties
Accessible surface: 708.15	Positive charged surface: 437.207	Negative charged surface: 270.942	Volume: 426.375
Hydrophobic surface: 617.428	Hydrophilic surface: 90.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.