MMsINC Database Search


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MMsINC code: MMs03328548

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2cc(ccc2n1)C)c1cc(ccc1)C

InChI:

InChI=1/C21H23N3O/c1-14-4-3-5-17(12-14)21(25)24-10-8-16(9-11-24)20-22-18-7-6-15(2)13-19(18)23-20/h3-7,12-13,16H,8-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7149 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.88069	SlogP: 4.19954	Reactive groups: 0

Topological Properties
Globularity: 0.0829994	Sterimol/B1: 2.01148	Sterimol/B2: 3.34267	Sterimol/B3: 6.03037
Sterimol/B4: 6.56	Sterimol/L: 17.7912

Surface and Volume Properties
Accessible surface: 612.102	Positive charged surface: 391.781	Negative charged surface: 220.321	Volume: 335.5
Hydrophobic surface: 542.172	Hydrophilic surface: 69.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.