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MMsINC code: MMs02263602

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NCCN(C)C)c1c2nc(ccc2ccc1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H25N3O/c1-29(2)18-17-27-26(30)23-10-6-9-22-15-16-24(28-25(22)23)21-13-11-20(12-14-21)19-7-4-3-5-8-19/h3-16H,17-18H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.871 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -6.839	SlogP: 4.8602	Reactive groups: 0

Topological Properties
Globularity: 0.00975127	Sterimol/B1: 2.4433	Sterimol/B2: 3.02667	Sterimol/B3: 3.83823
Sterimol/B4: 10.677	Sterimol/L: 19.8701

Surface and Volume Properties
Accessible surface: 715.469	Positive charged surface: 437.03	Negative charged surface: 253.756	Volume: 406.375
Hydrophobic surface: 663.096	Hydrophilic surface: 52.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02263603
NCID-ZINC01613467