MMsINC Database Search


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MMsINC code: MMs00068617

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1cccnc1

InChI:

InChI=1/C18H21N3O2/c1-23-17-6-2-5-16(12-17)18(22)21-10-8-20(9-11-21)14-15-4-3-7-19-13-15/h2-7,12-13H,8-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.139 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.03189	SlogP: 2.3146	Reactive groups: 0

Topological Properties
Globularity: 0.0519134	Sterimol/B1: 2.51321	Sterimol/B2: 3.22324	Sterimol/B3: 3.93471
Sterimol/B4: 6.86799	Sterimol/L: 17.4634

Surface and Volume Properties
Accessible surface: 570.639	Positive charged surface: 426.24	Negative charged surface: 144.398	Volume: 308.5
Hydrophobic surface: 503.447	Hydrophilic surface: 67.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00068618
ASINEX-ZINC00068796