MMsINC Database Search


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MMsINC code: MMs03452857

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C27H25N3O/c1-20-8-7-9-21(18-20)26-19-24(23-12-5-6-13-25(23)28-26)27(31)30-16-14-29(15-17-30)22-10-3-2-4-11-22/h2-13,18-19H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.666 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -6.75325	SlogP: 5.17262	Reactive groups: 0

Topological Properties
Globularity: 0.102197	Sterimol/B1: 2.9599	Sterimol/B2: 3.46456	Sterimol/B3: 5.5881
Sterimol/B4: 9.26398	Sterimol/L: 18.2944

Surface and Volume Properties
Accessible surface: 695.15	Positive charged surface: 413.504	Negative charged surface: 272.454	Volume: 408.125
Hydrophobic surface: 637.606	Hydrophilic surface: 57.544

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.