MMsINC Database Search


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MMsINC code: MMs03699640

Type: Neutral
Formula: C₂₁H₂₅N₅O

SMILES:

O=C(N1CCCN(CC1)c1ncccc1NCC)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C21H25N5O/c1-2-22-18-9-5-10-23-20(18)25-11-6-12-26(14-13-25)21(27)19-15-16-7-3-4-8-17(16)24-19/h3-5,7-10,15,22,24H,2,6,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.073 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -3.11699	SlogP: 3.3472	Reactive groups: 0

Topological Properties
Globularity: 0.140869	Sterimol/B1: 2.27667	Sterimol/B2: 5.18681	Sterimol/B3: 5.59692
Sterimol/B4: 7.26865	Sterimol/L: 16.6819

Surface and Volume Properties
Accessible surface: 630.913	Positive charged surface: 429.275	Negative charged surface: 196.707	Volume: 360
Hydrophobic surface: 549.465	Hydrophilic surface: 81.448

Pharmacophoric Properties
Hydrogen bond donors: 2	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.