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MMsINC code: MMs02286965

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(N)C(NCc1ccccc1)CNCc1ccccc1

InChI:

InChI=1/C17H21N3O/c18-17(21)16(20-12-15-9-5-2-6-10-15)13-19-11-14-7-3-1-4-8-14/h1-10,16,19-20H,11-13H2,(H2,18,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5532 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.93878	SlogP: 1.9527	Reactive groups: 0

Topological Properties
Globularity: 0.0854435	Sterimol/B1: 3.16365	Sterimol/B2: 3.51491	Sterimol/B3: 3.79054
Sterimol/B4: 8.80637	Sterimol/L: 14.3054

Surface and Volume Properties
Accessible surface: 576.193	Positive charged surface: 361.21	Negative charged surface: 214.983	Volume: 296.75
Hydrophobic surface: 459.555	Hydrophilic surface: 116.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02286966
NCID-ZINC01646340