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MMsINC code: MMs01384135

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)CNC

InChI:

InChI=1/C14H21N3O/c1-15-11-14(18)17-9-7-16(8-10-17)12-13-5-3-2-4-6-13/h2-6,15H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3644 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.23869	SlogP: 0.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0644376	Sterimol/B1: 2.95405	Sterimol/B2: 3.34727	Sterimol/B3: 3.47403
Sterimol/B4: 6.30509	Sterimol/L: 15.5232

Surface and Volume Properties
Accessible surface: 501.074	Positive charged surface: 391.309	Negative charged surface: 109.765	Volume: 260
Hydrophobic surface: 435.364	Hydrophilic surface: 65.71

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

MMs01384136
ENAMINE-ZINC03342677