MMsINC Database Search


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MMsINC code: MMs03380995

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-18(19-9-8-15-4-2-1-3-5-15)16-6-7-17(20-14-16)21-10-12-23-13-11-21/h1-7,14H,8-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.047 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.63239	SlogP: 1.89067	Reactive groups: 0

Topological Properties
Globularity: 0.0327894	Sterimol/B1: 3.57989	Sterimol/B2: 3.59623	Sterimol/B3: 4.267
Sterimol/B4: 4.44813	Sterimol/L: 19.521

Surface and Volume Properties
Accessible surface: 591.388	Positive charged surface: 424.144	Negative charged surface: 167.245	Volume: 310.375
Hydrophobic surface: 512.373	Hydrophilic surface: 79.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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.