MMsINC Database Search


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MMsINC code: MMs00306569

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)CCn1c2cc(C)c(cc2nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1298 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.5467	SlogP: 4.16091	Reactive groups: 0

Topological Properties
Globularity: 0.100953	Sterimol/B1: 3.26486	Sterimol/B2: 3.856	Sterimol/B3: 4.25406
Sterimol/B4: 7.25305	Sterimol/L: 15.8349

Surface and Volume Properties
Accessible surface: 616.953	Positive charged surface: 405.749	Negative charged surface: 211.203	Volume: 340.25
Hydrophobic surface: 555.583	Hydrophilic surface: 61.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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.