MMsINC Database Search


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MMsINC code: MMs00613630

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1cccnc1

InChI:

InChI=1/C18H21N3O/c1-14-5-3-7-17(15(14)2)20-9-11-21(12-10-20)18(22)16-6-4-8-19-13-16/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.485 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.67186	SlogP: 2.66084	Reactive groups: 0

Topological Properties
Globularity: 0.107678	Sterimol/B1: 3.24177	Sterimol/B2: 3.30085	Sterimol/B3: 5.23674
Sterimol/B4: 5.50232	Sterimol/L: 16.3265

Surface and Volume Properties
Accessible surface: 535.534	Positive charged surface: 370.913	Negative charged surface: 164.621	Volume: 299
Hydrophobic surface: 476.031	Hydrophilic surface: 59.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.