MMsINC Database Search


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MMsINC code: MMs00052961

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(NCCc1ccccc1)CN1CCNCC1

InChI:

InChI=1/C14H21N3O/c18-14(12-17-10-8-15-9-11-17)16-7-6-13-4-2-1-3-5-13/h1-5,15H,6-12H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.39 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.40615	SlogP: 0.25047	Reactive groups: 0

Topological Properties
Globularity: 0.0494809	Sterimol/B1: 3.12117	Sterimol/B2: 3.38753	Sterimol/B3: 3.92819
Sterimol/B4: 4.43263	Sterimol/L: 16.9083

Surface and Volume Properties
Accessible surface: 520.229	Positive charged surface: 396.374	Negative charged surface: 123.855	Volume: 259.25
Hydrophobic surface: 443.121	Hydrophilic surface: 77.108

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

MMs00052962
APOLLO-ZINC02529850