MMsINC Database Search


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MMsINC code: MMs00829076

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1cccnc1NCCc1ccccc1

InChI:

InChI=1/C21H21N3O/c25-21(24-16-18-10-5-2-6-11-18)19-12-7-14-22-20(19)23-15-13-17-8-3-1-4-9-17/h1-12,14H,13,15-16H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0561 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -3.97786	SlogP: 3.93257	Reactive groups: 0

Topological Properties
Globularity: 0.0476484	Sterimol/B1: 2.64653	Sterimol/B2: 3.58458	Sterimol/B3: 3.83817
Sterimol/B4: 7.00369	Sterimol/L: 20.4712

Surface and Volume Properties
Accessible surface: 642.824	Positive charged surface: 402.242	Negative charged surface: 240.582	Volume: 339
Hydrophobic surface: 583.109	Hydrophilic surface: 59.715

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.