MMsINC Database Search


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MMsINC code: MMs00884484

Type: Neutral
Formula: C₂₇H₂₅N₃O₂

SMILES:

O(C)c1cc2C3=NN=C(C3=CN(c2cc1OC)Cc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C27H25N3O2/c1-17-5-9-19(10-6-17)15-30-16-22-26(20-11-7-18(2)8-12-20)28-29-27(22)21-13-24(31-3)25(32-4)14-23(21)30/h5-14,16H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.487 kcal/mol

Physical Properties
Molecular Weight: 423.516 g/mol	logS: -7.41425	SlogP: 5.69814	Reactive groups: 0

Topological Properties
Globularity: 0.0864469	Sterimol/B1: 2.15979	Sterimol/B2: 2.38167	Sterimol/B3: 5.98133
Sterimol/B4: 12.2765	Sterimol/L: 17.8367

Surface and Volume Properties
Accessible surface: 712.233	Positive charged surface: 459.1	Negative charged surface: 253.133	Volume: 421.75
Hydrophobic surface: 627.41	Hydrophilic surface: 84.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.