MMsINC Database Search


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MMsINC code: MMs01133785

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C27H25N3O/c1-19-12-13-25(20(2)16-19)30-26(17-24(28-30)22-9-4-3-5-10-22)27(31)29-15-14-21-8-6-7-11-23(21)18-29/h3-13,16-17H,14-15,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.075 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -6.71319	SlogP: 5.62101	Reactive groups: 0

Topological Properties
Globularity: 0.0883325	Sterimol/B1: 2.21747	Sterimol/B2: 2.61958	Sterimol/B3: 4.91191
Sterimol/B4: 12.4962	Sterimol/L: 16.0506

Surface and Volume Properties
Accessible surface: 694.845	Positive charged surface: 405.432	Negative charged surface: 289.413	Volume: 410.875
Hydrophobic surface: 660.45	Hydrophilic surface: 34.395

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.