MMsINC Database Search


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MMsINC code: MMs00985859

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC(Cc1ccccc1)CC)c1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C21H23N3O/c1-3-18(15-17-10-6-4-7-11-17)22-21(25)20-14-16(2)23-24(20)19-12-8-5-9-13-19/h4-14,18H,3,15H2,1-2H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6977 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.50958	SlogP: 3.93179	Reactive groups: 0

Topological Properties
Globularity: 0.287251	Sterimol/B1: 2.13871	Sterimol/B2: 2.57584	Sterimol/B3: 6.7509
Sterimol/B4: 9.33471	Sterimol/L: 13.361

Surface and Volume Properties
Accessible surface: 608.446	Positive charged surface: 361.703	Negative charged surface: 246.743	Volume: 344.125
Hydrophobic surface: 562.157	Hydrophilic surface: 46.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.