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MMsINC code: MMs01691791

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1CNCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H25N3O/c1-29-24-14-12-21(13-15-24)25-22(18-26-17-16-20-8-4-2-5-9-20)19-28(27-25)23-10-6-3-7-11-23/h2-15,19,26H,16-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.141 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.55422	SlogP: 5.14657	Reactive groups: 0

Topological Properties
Globularity: 0.0447942	Sterimol/B1: 2.31705	Sterimol/B2: 2.69713	Sterimol/B3: 4.31695
Sterimol/B4: 12.0486	Sterimol/L: 19.5546

Surface and Volume Properties
Accessible surface: 711.654	Positive charged surface: 434.102	Negative charged surface: 277.553	Volume: 395.875
Hydrophobic surface: 655.567	Hydrophilic surface: 56.087

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01691792
ENAMINE-ZINC06650952