MMsINC Database Search


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MMsINC code: MMs00378991

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCCNc1nc2cc(C)c(cc2cc1C)C)c1ccccc1

InChI:

InChI=1/C21H23N3O/c1-14-11-18-12-16(3)20(24-19(18)13-15(14)2)22-9-10-23-21(25)17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7773 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.12992	SlogP: 4.00196	Reactive groups: 0

Topological Properties
Globularity: 0.00674003	Sterimol/B1: 2.51236	Sterimol/B2: 2.52025	Sterimol/B3: 4.00219
Sterimol/B4: 7.45111	Sterimol/L: 19.7902

Surface and Volume Properties
Accessible surface: 643.351	Positive charged surface: 395.53	Negative charged surface: 242.511	Volume: 341.625
Hydrophobic surface: 569.632	Hydrophilic surface: 73.719

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.